matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-6y2f.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.6590    5.6930   24.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    5.4110   23.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450    6.3630   22.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    7.5190   22.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0780    8.4480   23.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790    8.2170   21.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    7.1120   23.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340    4.2660   22.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    3.1590   23.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    1.9740   22.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920    2.0120   21.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    3.0500   24.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1280    1.8480   25.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070    0.7480   24.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550    0.7870   23.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   -0.3760   22.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0330   -1.5130   22.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4690   -1.0530   23.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5870   -2.0890   23.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4060   -1.2230   21.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -0.8280   21.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -0.6760   22.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590   -1.3980   20.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.9390   20.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7020   -1.3160   19.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    0.0830   19.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8600    0.9600   18.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    0.9700   17.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.7190   18.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    1.5180   19.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    0.1640   20.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -3.4290   20.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3890   -3.8870   21.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -4.2020   20.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -4.0580   19.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -5.0160   21.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780   -5.9310   21.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -5.2540   22.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -3.9730   23.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -3.3810   24.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -4.0680   24.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -5.3510   24.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -5.9360   23.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  4  5  1  1
  6  4  1  0
  7  4  1  0
  8  2  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12  9  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 15 10  1  0
 16 15  1  0
 16 17  1  1
 18 17  1  6
 19 18  1  0
 20 19  1  0
 20 18  1  0
 21 16  1  0
 22 21  2  0
 23 21  1  0
 24 23  1  0
 24 25  1  6
 26 25  1  6
 27 26  1  0
 28 27  2  0
 29 27  1  0
 30 29  1  0
 31 30  1  0
 31 26  1  0
 32 24  1  0
 32 33  1  1
 34 32  1  0
 35 34  2  0
 36 34  1  0
 37 36  1  0
 38 37  1  0
 39 38  2  0
 40 39  1  0
 41 40  2  0
 42 41  1  0
 43 42  2  0
 43 38  1  0
M  END